3-{1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 653866
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(C(=O)Cc2c(F)cccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN2O3/c1-17-14-20(30-2)10-11-22(17)26-23(28)12-9-18-6-5-13-27(16-18)24(29)15-19-7-3-4-8-21(19)25/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: BJTGRBSVHONBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(2-fluorophenyl)acetyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9683921
• LogD (pH = 7.4): 3.9683921
• Log P: 3.9683921
• 摩尔折射率: 116.4603 cm^3
• 极化性: 43.955677 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6